NAV

PF-03654746

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
PF-03654746
DrugBank Accession Number
DB12201
Background

PF-03654746 has been investigated for the treatment of Narcolepsy, Schizophrenia, Tourette's Syndrome, and Excessive Daytime Sleepiness.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 322.4
Monoisotopic: 322.185669727
Chemical Formula
C18H24F2N2O
Synonyms
Not Available
External IDs
  • PF 03654746
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylmethylamines
Direct Parent
Phenylmethylamines
Alternative Parents
Benzylamines / Fluorobenzenes / Aralkylamines / N-alkylpyrrolidines / Aryl fluorides / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds / Organofluorides
show 4 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzylamine
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
G3QE979K1X
CAS number
935840-31-6
InChI Key
SXMBKHYDZOCBMT-PPUGGXLSSA-N
InChI
InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
IUPAC Name
(1r,3r)-N-ethyl-3-fluoro-3-{3-fluoro-4-[(pyrrolidin-1-yl)methyl]phenyl}cyclobutane-1-carboxamide
SMILES
CCNC(=O)[C@H]1C[C@](F)(C1)C1=CC(F)=C(CN2CCCC2)C=C1

References

General References
Not Available
PubChem Compound
16119086
PubChem Substance
347828486
ChemSpider
25069700
BindingDB
50401003
ChEMBL
CHEMBL2151197
ZINC
ZINC000100001877
PDBe Ligand
1IB
Wikipedia
PF-03654746
PDB Entries
7f61

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAllergic Rhinitis (AR)1
2CompletedTreatmentAttention Deficit Hyperactivity Disorder (ADHD)1
2CompletedTreatmentExcessive Daytime Sleepiness / Narcolepsy1
2WithdrawnTreatmentGilles de la Tourette's Syndrome1
1CompletedOtherHealthy Volunteers (HV)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0436 mg/mLALOGPS
logP2.97ALOGPS
logP2.42Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)15.08Chemaxon
pKa (Strongest Basic)8.15Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area32.34 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity86.89 m3·mol-1Chemaxon
Polarizability33.95 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0089000000-a9e1349ce6189837fb66
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-1019000000-4a0a672c6484b0b7fe8a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4059000000-5cf71aa32e29d55a12e2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ai-0094000000-00e0b7340083c36b0dbc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9864000000-f056bf248125e61a319b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dm-3192000000-cfb76f4f7f4cfef6d39b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-178.81674
predicted
DeepCCS 1.0 (2019)
[M+H]+181.17476
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.11784
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:36 / Updated at June 12, 2020 16:53